110
K. B. Be´ c et al.
6. T. Helgaker, P. Jorgensen, J. Olsen, Molecular Electronic—Structure Theory (Wiley, New York,
2000)
7. W. Koch, M.C. Holthausen, A Chemist’s Guide to Density Functional Theory, 2nd edn. (Wiley,
VCH Verlag GmbH, 2001)
8. D.S. Sholl, J.A. Steckel, Density Functional Theory: A Practical Introduction, 1st edn (Wiley,
2009)
9. A.R. Leach, Molecular Modelling, 2nd edn. (Prentice Hall, Essex, 2001)
10. A. Stone, The Theory of Intermolecular Forces, 2nd edn. (Oxford University Press, Oxford,
2016)
11. F. Jensen, Introduction to Computational Chemistry, 3rd edn. (Wiley, Chichester, 2017)
12. T.K. Toy, R.B. Gerber, Vibrational self-consistent field calculations for spectroscopy of biological molecules: new algorithmic developments and applications. Phys. Chem. Chem. Phys. 15,
9468–9492 (2013)
13. M. Schmutzler, O.M.D. Lutz, C.W. Huck, Analytical pathway based on non-destructive NIRS
for quality control of apples, in Infrared Spectroscopy: Theory, Developments and Applications,
ed. by D. Cozzoliono (Nova Science Publisher, New York, USA, 2013)
14. J. Grabska, K.B. Be´ c, C.G. Kirchler, Y. Ozaki, C.W. Huck, Distinct difference in sensitivity
of NIR vs. IR bands of melamine to inter-molecular interactions with impact on analytical
spectroscopy explained by anharmonic quantum mechanical study. Molecules 24, 1402 (2019)
15. M.J. Schuler, T.S. Hofer, C.W. Huck, Assessing the predictability of anharmonic vibrational
modes at the example of hydroxyl groups—ad hoc construction of localised modes and the
influence of structural solute–solvent motifs. Phys. Chem. Chem. Phys. 19, 11990–12001
(2017)
16. K.B. Be´ c, J. Grabska, M.A. Czarnecki, Spectra-structure correlations in NIR region: spectroscopic and anharmonic DFT study of n-hexanol, cyclohexanol and phenol. Spectrochim. Acta
A 197, 176–184 (2018)
17. U. Kuenzer, T.S. Hofer, A four-dimensional Numerov approach and its application to the
vibrational eigenstates of linear triatomic molecules—the interplay between anharmonicity
and inter-mode coupling. Chem. Phys. 520, 88–99 (2019)
K. B. Be´ c et al.
6. T. Helgaker, P. Jorgensen, J. Olsen, Molecular Electronic—Structure Theory (Wiley, New York,
2000)
7. W. Koch, M.C. Holthausen, A Chemist’s Guide to Density Functional Theory, 2nd edn. (Wiley,
VCH Verlag GmbH, 2001)
8. D.S. Sholl, J.A. Steckel, Density Functional Theory: A Practical Introduction, 1st edn (Wiley,
2009)
9. A.R. Leach, Molecular Modelling, 2nd edn. (Prentice Hall, Essex, 2001)
10. A. Stone, The Theory of Intermolecular Forces, 2nd edn. (Oxford University Press, Oxford,
2016)
11. F. Jensen, Introduction to Computational Chemistry, 3rd edn. (Wiley, Chichester, 2017)
12. T.K. Toy, R.B. Gerber, Vibrational self-consistent field calculations for spectroscopy of biological molecules: new algorithmic developments and applications. Phys. Chem. Chem. Phys. 15,
9468–9492 (2013)
13. M. Schmutzler, O.M.D. Lutz, C.W. Huck, Analytical pathway based on non-destructive NIRS
for quality control of apples, in Infrared Spectroscopy: Theory, Developments and Applications,
ed. by D. Cozzoliono (Nova Science Publisher, New York, USA, 2013)
14. J. Grabska, K.B. Be´ c, C.G. Kirchler, Y. Ozaki, C.W. Huck, Distinct difference in sensitivity
of NIR vs. IR bands of melamine to inter-molecular interactions with impact on analytical
spectroscopy explained by anharmonic quantum mechanical study. Molecules 24, 1402 (2019)
15. M.J. Schuler, T.S. Hofer, C.W. Huck, Assessing the predictability of anharmonic vibrational
modes at the example of hydroxyl groups—ad hoc construction of localised modes and the
influence of structural solute–solvent motifs. Phys. Chem. Chem. Phys. 19, 11990–12001
(2017)
16. K.B. Be´ c, J. Grabska, M.A. Czarnecki, Spectra-structure correlations in NIR region: spectroscopic and anharmonic DFT study of n-hexanol, cyclohexanol and phenol. Spectrochim. Acta
A 197, 176–184 (2018)
17. U. Kuenzer, T.S. Hofer, A four-dimensional Numerov approach and its application to the
vibrational eigenstates of linear triatomic molecules—the interplay between anharmonicity
and inter-mode coupling. Chem. Phys. 520, 88–99 (2019)